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Chemical ID: 5107025
Chemical ID:
5107025
Name [?]:
N'-benzyl-N-[(3-ethoxy-4-propoxy-phenyl)methyleneamino]propanediamide
SMILES [?]:
CCCOc1ccc(cc1OCC)C=NNC(=O)CC(=O)NCc2ccccc2
InChi [?]:
InChI=1/C22H27N3O4/c1-3-12-29-19-11-10-18(13-20(19)28-4-2)16-24-25-22(27)14-21(26)23-15-17-8-6-5-7-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,23,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,2,12,27,26,28,25,29,7,6,3,9,19,23,14,24,8,5,10,20,17,22,15,16,21,18,11,4/E:(6,7)(8,9)/rA:29nCCCOCCCCCCOCCCNNCOCCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;w14;s15;s16;d17;s17;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83764 |
Area: | 682.851 |
Solvation: | -9.23365 |
Coulombic: | -50.636 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 397.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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